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Added delta_h_species, delta_h_phase, dh_a0, dh_bdot Basic functions

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This commit is contained in:
David Parkhurst 2021-03-11 08:52:45 -07:00
parent 81e862db5d
commit fcee4d5da4
5 changed files with 166 additions and 3 deletions
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45
PBasic.cpp
View File

@ -1387,6 +1387,22 @@ listtokens(FILE * f, tokenrec * l_buf)
output_msg("LK_SPECIES");
break;
case tokdelta_h_species:
output_msg("DELTA_H_SPECIES");
break;
case tokdelta_h_phase:
output_msg("DELTA_H_PHASE");
break;
case tokdh_a0:
output_msg("DH_A0");
break;
case tokdh_bdot:
output_msg("DH_BDOT");
break;
case toklk_named:
output_msg("LK_NAMED");
break;
@ -2457,6 +2473,31 @@ factor(struct LOC_exec * LINK)
}
break;
case tokdelta_h_phase:
{
const char* str = stringfactor(STR1, LINK);
n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_deltah_p(str);
}
break;
case tokdelta_h_species:
{
const char* str = stringfactor(STR1, LINK);
n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_deltah_s(str);
}
break;
case tokdh_a0:
{
const char* str = stringfactor(STR1, LINK);
n.UU.val = (parse_all) ? 1 : PhreeqcPtr->dh_a0(str);
}
break; case tokdh_bdot:
{
const char* str = stringfactor(STR1, LINK);
n.UU.val = (parse_all) ? 1 : PhreeqcPtr->dh_bdot(str);
}
break;
case toklk_named:
{
const char* str = stringfactor(STR1, LINK);
@ -7416,7 +7457,11 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("lk_species", PBasic::toklk_species),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("lk_named", PBasic::toklk_named),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("lk_phase", PBasic::toklk_phase),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("delta_h_phase", PBasic::tokdelta_h_phase),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("delta_h_species", PBasic::tokdelta_h_species),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sum_species", PBasic::toksum_species),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("dh_a0", PBasic::tokdh_a0),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("dh_bdot", PBasic::tokdh_bdot),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sum_gas", PBasic::toksum_gas),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sum_s_s", PBasic::toksum_s_s),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("calc_value", PBasic::tokcalc_value),

4
PBasic.h
View File

@ -259,6 +259,10 @@ public:
toklk_species,
toklk_named,
toklk_phase,
tokdelta_h_phase,
tokdelta_h_species,
tokdh_a0,
tokdh_bdot,
toksum_species,
toksum_gas,
toksum_s_s,

6
Phreeqc.h
View File

@ -114,6 +114,10 @@ public:
LDBLE calc_logk_n(const char *name);
LDBLE calc_logk_p(const char *name);
LDBLE calc_logk_s(const char *name);
LDBLE calc_deltah_s(const char* name);
LDBLE calc_deltah_p(const char* name);
LDBLE dh_a0(const char* name);
LDBLE dh_bdot(const char* name);
LDBLE calc_surface_charge(const char *surface_name);
LDBLE calc_t_sc(const char *name);
LDBLE diff_layer_total(const char *total_name, const char *surface_name);
@ -1701,7 +1705,7 @@ protected:
bool output_newline;
inline void Set_output_newline(bool tf) { this->output_newline = tf;}
inline bool Get_output_newline() { return this->output_newline;}
LDBLE *llnl_temp, *llnl_adh, *llnl_bdh, *llnl_bdot, *llnl_co2_coefs, a_llnl, b_llnl;
LDBLE *llnl_temp, *llnl_adh, *llnl_bdh, *llnl_bdot, *llnl_co2_coefs, a_llnl, b_llnl, bdot_llnl;
int llnl_count_temp, llnl_count_adh, llnl_count_bdh, llnl_count_bdot,
llnl_count_co2_coefs;

112
basicsubs.cpp
View File

@ -729,6 +729,117 @@ calc_logk_s(const char *name)
}
/* ---------------------------------------------------------------------- */
LDBLE Phreeqc::
dh_a0(const char* name)
/* ---------------------------------------------------------------------- */
{
char token[MAX_LENGTH];
struct species* s_ptr;
double a = -999.99;
strcpy(token, name);
s_ptr = s_search(token);
if (s_ptr != NULL)
{
a = s_ptr->dha;
}
return (a);
}
/* ---------------------------------------------------------------------- */
LDBLE Phreeqc::
dh_bdot(const char* name)
/* ---------------------------------------------------------------------- */
{
char token[MAX_LENGTH];
struct species* s_ptr;
double b = -999.99;
if (llnl_count_temp > 0)
{
b = bdot_llnl;
}
else
{
strcpy(token, name);
s_ptr = s_search(token);
if (s_ptr != NULL)
{
b = s_ptr->dhb;
}
}
return (b);
}
/* ---------------------------------------------------------------------- */
LDBLE Phreeqc::
calc_deltah_p(const char* name)
/* ---------------------------------------------------------------------- */
{
int i, j;
char token[MAX_LENGTH];
struct phase* phase_ptr;
LDBLE lkm, lkp;
LDBLE l_logk[MAX_LOG_K_INDICES];
double dh = -999.99;
strcpy(token, name);
phase_ptr = phase_bsearch(token, &j, FALSE);
if (phase_ptr != NULL)
{
struct reaction* reaction_ptr;
if (phase_ptr->replaced)
reaction_ptr = phase_ptr->rxn_s;
else
reaction_ptr = phase_ptr->rxn;
/*
* Print saturation index
*/
reaction_ptr->logk[delta_v] = calc_delta_v(reaction_ptr, true) -
phase_ptr->logk[vm0];
if (reaction_ptr->logk[delta_v])
mu_terms_in_logk = true;
for (i = 0; i < MAX_LOG_K_INDICES; i++)
{
l_logk[i] = 0.0;
}
//lk = k_calc(reaction_ptr->logk, tk_x, patm_x * PASCAL_PER_ATM);
select_log_k_expression(reaction_ptr->logk, l_logk);
add_other_logk(l_logk, phase_ptr->count_add_logk, phase_ptr->add_logk);
lkm = k_calc(l_logk, tk_x - 1.0, patm_x * PASCAL_PER_ATM);
lkp = k_calc(l_logk, tk_x + 1.0, patm_x * PASCAL_PER_ATM);
dh = (lkp - lkm) / 2.0 * LOG_10 * R_KJ_DEG_MOL * pow(tk_x, 2.0);
}
return (dh);
}
/* ---------------------------------------------------------------------- */
LDBLE Phreeqc::
calc_deltah_s(const char* name)
/* ---------------------------------------------------------------------- */
{
int i;
char token[MAX_LENGTH];
struct species* s_ptr;
LDBLE lkm, lkp, l_logk[MAX_LOG_K_INDICES];
double dh = -999.99;
strcpy(token, name);
s_ptr = s_search(token);
if (s_ptr != NULL)
{
/* calculate delta_v for the reaction... */
s_ptr->logk[delta_v] = calc_delta_v(s_ptr->rxn, false);
for (i = 0; i < MAX_LOG_K_INDICES; i++)
{
l_logk[i] = 0.0;
}
select_log_k_expression(s_ptr->logk, l_logk);
mu_terms_in_logk = true;
add_other_logk(l_logk, s_ptr->count_add_logk, s_ptr->add_logk);
lkm = k_calc(l_logk, tk_x-1.0, patm_x * PASCAL_PER_ATM);
lkp = k_calc(l_logk, tk_x + 1.0, patm_x * PASCAL_PER_ATM);
dh = (lkp - lkm) / 2.0 * LOG_10 * R_KJ_DEG_MOL * pow(tk_x,2.0);
return (dh);
}
return (0.0);
}
/* ---------------------------------------------------------------------- */
LDBLE Phreeqc::
calc_surface_charge(const char *surface_name)
/* ---------------------------------------------------------------------- */
{
@ -738,7 +849,6 @@ calc_surface_charge(const char *surface_name)
LDBLE charge;
struct rxn_token_temp *token_ptr;
struct master *master_ptr;
/*
* Go through species, sum charge
*/

2
model.cpp
View File

@ -568,7 +568,7 @@ gammas(LDBLE mu)
*/
int i, j;
int ifirst, ilast;
LDBLE f, bdot_llnl, log_g_co2, dln_g_co2, c2_llnl;
LDBLE f, log_g_co2, dln_g_co2, c2_llnl;
LDBLE c1, c2, a, b;
LDBLE muhalf, equiv;